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NCID-ZINC05496243

 MMsINC code: MMs02467658
Type: Neutral
Formula: C27H29NO5
SMILES:   O1C(C(O)C(=O)CN(Cc2ccccc2)Cc2ccccc2)C(O)COC1c1ccccc1
InChI:   InChI=1/C27H29NO5/c29-23(25(31)26-24(30)19-32-27(33-26)22-14-8-3-9-15-22)18-28(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-15,24-27,30-31H,16-19H2/t24-,25-,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.531 g/mol  logS: -5.03325  SlogP: 3.7222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0775886  Sterimol/B1: 2.43599  Sterimol/B2: 3.65552  Sterimol/B3: 4.11733
  Sterimol/B4: 9.53556  Sterimol/L: 20.4164 
 
 Surface and Volume Properties
  Accessible surface: 725.188  Positive charged surface: 448.51  Negative charged surface: 276.678  Volume: 436
  Hydrophobic surface: 619.473  Hydrophilic surface: 105.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02467659
NCID-ZINC05496243